methyl 2-(3-fluoropropylsulfanyl)hexanoate

C10H19FO2S — CID 87341885

IUPACmethyl 2-(3-fluoropropylsulfanyl)hexanoate
SMILESCCCCC(SCCCF)C(=O)OC
InChIInChI=1S/C10H19FO2S/c1-3-4-6-9(10(12)13-2)14-8-5-7-11/h9H,3-8H2,1-2H3
InChIKeyLRMQIAXWEDFASH-UHFFFAOYSA-N
MW222.32 g/mol
LogP2.81
Rot. Bonds8

About methyl 2-(3-fluoropropylsulfanyl)hexanoate

methyl 2-(3-fluoropropylsulfanyl)hexanoate (PubChem CID 87341885) has the molecular formula C10H19FO2S and a molecular weight of 222.32 g/mol. Its IUPAC name is methyl 2-(3-fluoropropylsulfanyl)hexanoate.

Molecular Properties

Compound Namemethyl 2-(3-fluoropropylsulfanyl)hexanoate
PubChem CID87341885
Molecular FormulaC10H19FO2S
Molecular Weight222.32 g/mol
Exact Mass222.11
IUPAC Namemethyl 2-(3-fluoropropylsulfanyl)hexanoate
SMILESCCCCC(SCCCF)C(=O)OC
InChIInChI=1S/C10H19FO2S/c1-3-4-6-9(10(12)13-2)14-8-5-7-11/h9H,3-8H2,1-2H3
InChIKeyLRMQIAXWEDFASH-UHFFFAOYSA-N
XLogP2.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.32
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-fluoropropylsulfanyl)hexanoate?
The IUPAC name of methyl 2-(3-fluoropropylsulfanyl)hexanoate (CID 87341885) is methyl 2-(3-fluoropropylsulfanyl)hexanoate.
What is the SMILES notation for methyl 2-(3-fluoropropylsulfanyl)hexanoate?
The canonical SMILES for methyl 2-(3-fluoropropylsulfanyl)hexanoate is CCCCC(SCCCF)C(=O)OC.
What is the InChIKey of methyl 2-(3-fluoropropylsulfanyl)hexanoate?
The InChIKey is LRMQIAXWEDFASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19FO2S/c1-3-4-6-9(10(12)13-2)14-8-5-7-11/h9H,3-8H2,1-2H3.
What are the key properties of methyl 2-(3-fluoropropylsulfanyl)hexanoate?
methyl 2-(3-fluoropropylsulfanyl)hexanoate has a molecular weight of 222.32 g/mol, XLogP of 2.81, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-fluoropropylsulfanyl)hexanoate is sourced from PubChem (CID 87341885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).